[2-(4-tert-butylanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate

C18H20N2O4 — CID 2350817

IUPAC[2-(4-tert-butylanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
SMILESCC(C)(C)c1ccc(NC(=O)COC(=O)c2ccc[nH]c2=O)cc1
InChIInChI=1S/C18H20N2O4/c1-18(2,3)12-6-8-13(9-7-12)20-15(21)11-24-17(23)14-5-4-10-19-16(14)22/h4-10H,11H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyICRXDKMUROCJMA-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.47
Rot. Bonds4

About [2-(4-tert-butylanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate

[2-(4-tert-butylanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate (PubChem CID 2350817) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is [2-(4-tert-butylanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-tert-butylanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
PubChem CID2350817
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name[2-(4-tert-butylanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
SMILESCC(C)(C)c1ccc(NC(=O)COC(=O)c2ccc[nH]c2=O)cc1
InChIInChI=1S/C18H20N2O4/c1-18(2,3)12-6-8-13(9-7-12)20-15(21)11-24-17(23)14-5-4-10-19-16(14)22/h4-10H,11H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyICRXDKMUROCJMA-UHFFFAOYSA-N
XLogP2.47
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-iodoanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2379470
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2419201
[2-(4-tert-butylanilino)-2-oxoethyl] 2-methylbenzoate
CID 7718013
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2411097
[2-[tert-butyl-[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 9344680
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786352
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2423105
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786670
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786666
[2-oxo-2-(propylamino)ethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2555089
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786611
[2-(4-tert-butylanilino)-2-oxoethyl] 2,6-difluorobenzoate
CID 7725764

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate (CID 2350817) is [2-(4-tert-butylanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for [2-(4-tert-butylanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for [2-(4-tert-butylanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate is CC(C)(C)c1ccc(NC(=O)COC(=O)c2ccc[nH]c2=O)cc1.
What is the InChIKey of [2-(4-tert-butylanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is ICRXDKMUROCJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-18(2,3)12-6-8-13(9-7-12)20-15(21)11-24-17(23)14-5-4-10-19-16(14)22/h4-10H,11H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of [2-(4-tert-butylanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate?
[2-(4-tert-butylanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 328.37 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 2350817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).